title: Theoretical investigation of molecular properties of the first excited state of the thiophenoxyl radical.
abstract: Accurate ab initio study of the lowest excited state (A (2)B(2)) of the thiophenoxyl radical is presented. The calculated equilibrium geometries, excitation energies, and harmonic vibrational frequencies show that the A (2)B(2) <-- X (2)B(1) excitation in C(6)H(5)S has different characteristics than the analogous transition in the phenoxyl radical. Vertical excitation energies for other low-lying (<4.5 eV) excited states of the thiophenoxyl radical are also presented and compared with available experimental data.
authors.affiliation: Institute of Molecular Science and Department of Applied Chemistry, National Chiao Tung University, 30010 Hsinchu, Taiwan.
authors.forename: Chi-Wen
authors.initials: CW
authors.lastname: Cheng
authors.forename: Yuan-Pern
authors.initials: YP
authors.lastname: Lee
authors.forename: Henryk A
authors.initials: HA
authors.lastname: Witek